Electron-mediated anharmonicity and its role in the Raman spectrum of graphene

NG Erhardt and A Castellano and JPA Batista and R Bianco and I Loncaric and MJ Verstraete and D Novko, NPJ COMPUTATIONAL MATERIALS, 11, 114 (2025).

DOI: 10.1038/s41524-025-01610-9

The Raman active G mode in graphene exhibits a strong coupling to electrons, yet the comprehensive treatment of this interaction in the calculation of its temperature-dependent Raman spectrum remains incomplete. In this study, we calculate the temperature dependence of the G-mode frequency and linewidth, and successfully explain the experimental trend by accounting for the contributions arising from the first-order electron-phonon coupling, electron-mediated phonon-phonon coupling, and standard lattice anharmonicity. The generality of our approach enables its broad applicability to study phonon dynamics in materials where both electron-phonon coupling and anharmonicity are important.

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